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SPECS-ZINC04666760

 MMsINC code: MMs03942911
Type: Neutral
Formula: C26H42O3
SMILES:   O=C1C=CCCC1(C)C1CCC2(C(CCC2C(CCCC(C)C)C)C1C(O)=O)C
InChI:   InChI=1/C26H42O3/c1-17(2)9-8-10-18(3)19-12-13-20-23(24(28)29)21(14-16-25(19,20)4)26(5)15-7-6-11-22(26)27/h6,11,17-21,23H,7-10,12-16H2,1-5H3,(H,28,29)/t18-,19+,20+,21+,23-,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=299.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.619 g/mol  logS: -8.73746  SlogP: 6.5175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961725  Sterimol/B1: 2.57089  Sterimol/B2: 4.00253  Sterimol/B3: 5.66574
  Sterimol/B4: 6.63414  Sterimol/L: 17.6454 
 
 Surface and Volume Properties
  Accessible surface: 653.843  Positive charged surface: 468.164  Negative charged surface: 185.678  Volume: 418.75
  Hydrophobic surface: 489.987  Hydrophilic surface: 163.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.